Crystallography Open Database

Information card for entry 7218700

Preview

Structure parameters

Common name	AMP011/230
Formula	C44 H28 O
Calculated formula	C44 H28 O
SMILES	o1c2c3c(c(cc2c2ccccc2)c2ccccc2)cccc3c2cccc3c(cc(c1c23)c1ccccc1)c1ccccc1
Title of publication	First Synthesis of Naphthalene Annulated Oxepins
Authors of publication	Koenig, Burkhard; Dobelmann, Lars; Parham, Amir; Buchholz, Herwig; Buesing, Arne
Journal of publication	RSC Adv.
Year of publication	2014
a	10.9104 ± 0.0005 Å
b	11.7223 ± 0.001 Å
c	12.8808 ± 0.0009 Å
α	112.582 ± 0.007°
β	103.862 ± 0.005°
γ	95.539 ± 0.005°
Cell volume	1443.8 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.426
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218700.cif
180518	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87.	7218700.cif
126591	2014-11-07	cif/ Adding structures of 7218700, 7218701, 7218702 via cif-deposit CGI script.	7218700.cif